![CAS 137863-17-3 N-[2’-(1H-tetrazol-5-yl)biphenyl-4-yl methyl]-N-Valeryl-(L)-Valine methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/06056600.gif)
CAS RN: 137863-17-3
N-[2’-(1H-tetrazol-5-yl)biphenyl-4-yl methyl]-N-Valeryl-(L)-Valine methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250302 | 200mg / 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: LINN824369
137863-17-3 / methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
Basic Information
CAS
137863-17-3
Multi CAS
No
Molecular Formula
C25H31N5O3
Molecular Weight
449.500000
Exact Mass
449.242690
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
InChIKey
UJTNRXYTECQKFO-QHCPKHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
125.77
TPSA
101.07
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
4.7
Consensus LogP
4.24
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P271, P280, P304+P340, P318, P319, P403+P233, P405, and P501
